F. L. Gervasio

Structural basis of connexin-36 gap junction channel inhibition

The paper reports the cryo-EM structure of connexin-36 bound to mefloquine, revealing how small molecules inhibit gap junction channels by partially occluding the pore and altering electrostatics.

SWISH-X, an expanded approach to detect cryptic pockets inproteins and at protein-protein interfaces

SWISH-X identifies cryptic pockets in proteins and protein-protein interfaces by combining SWISH with OPES MultiThermal for improved prediction.

The T766M-EGFR lung cancer mutation promotes tumor growth by exploiting newfound assembly mechanisms in ligand-free EGFR oligomers

This study identifies how the T766M-EGFR mutation promotes tumor growth by utilizing new oligomer assembly mechanisms in ligand-free EGFR.

OneOPES, a combined enhanced sampling method to rule them all

The paper introduces OneOPES, a replica exchange method combining multi-replica simulations and CV-based enhanced sampling to improve phase space sampling in molecular dynamics.

Subcellular location defines GPCR signal transduction

The paper investigates how subcellular location affects GPCR signaling, showing that opioid receptors in the Golgi and plasma membrane trigger distinct downstream effects.

Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation

The paper determines the structure and activation mechanism of the MKK6-p38α complex using cryo-EM and MD simulations, revealing how phosphorylation and interactions drive MAPK specificity.

Revealing druggable cryptic pockets in the Nsp-1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography

This study identifies druggable pockets in Nsp1 of SARS-CoV-2 and other β-coronaviruses using simulations and crystallography, showing potential for new inhibitors.

Structure of the connexin-43 gap junction channel in a putative closed state

The paper determines the structure of a human Cx43 gap junction channel in a closed state using cryo-EM, revealing a previously unknown conformation stabilized by a small molecule.

Ligand-induced unfolding mechanism of an RNA G-quadruplex

This study investigates the mechanism by which TMPyP4 induces unfolding of RNA G-quadruplexes using simulations and experiments, revealing a two-state interaction mechanism.

4D imaging of soft matter in liquid water

This paper introduces brownian tomography to image soft matter in liquid water, achieving sub-nanometer resolution and capturing conformational changes and hydration dynamics.

Allosteric communication in Class A β-lactamases occurs via Cooperative Coupling of Loop Dynamics

This study identifies allosteric communication pathways in Class A β-lactamases using molecular dynamics simulations, showing how amino acid substitutions affect enzyme activity and antibiotic resistance.

The structure of the Pro-domain of mouse proNGF in contact with the NGF domain

This study determines the structure of the pro-domain of mouse proNGF using NMR and SAXS, revealing its intrinsic disorder and functional interactions with mature NGF.